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Add functionality to use GNINA pre-trained models #35

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RMeli opened this issue Jul 14, 2022 · 0 comments
Closed
8 tasks done

Add functionality to use GNINA pre-trained models #35

RMeli opened this issue Jul 14, 2022 · 0 comments
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@RMeli
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RMeli commented Jul 14, 2022

Weights of the pre-trained GNINA models were provided in #34 by @drewnutt , getting a steps closer towards #33 .

The following needs to be implemented in order to have the weights readily available:

This additional functionality could be implemented in gnina.py and follow the GNINA command line as closely as possible. In addition to .types files, it would be good to use molgrid.openbabel to provide the --receptor and --ligand options.

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